2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C14H32IN3OS — CID 111628545

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCCCSC.I
InChIInChI=1S/C14H31N3OS.HI/c1-4-15-14(17-11-7-9-13-19-3)16-10-6-8-12-18-5-2;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyMIRUGTLCMFNICN-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.12
Rot. Bonds12

About 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111628545) has the molecular formula C14H32IN3OS and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111628545
Molecular FormulaC14H32IN3OS
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCCCSC.I
InChIInChI=1S/C14H31N3OS.HI/c1-4-15-14(17-11-7-9-13-19-3)16-10-6-8-12-18-5-2;/h4-13H2,1-3H3,(H2,15,16,17);1H
InChIKeyMIRUGTLCMFNICN-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345365
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628716
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111628545) is 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCOCC)NCCCCSC.I.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is MIRUGTLCMFNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3OS.HI/c1-4-15-14(17-11-7-9-13-19-3)16-10-6-8-12-18-5-2;/h4-13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 417.40 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111628545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).